CID 3005966

Schembl8817498

Structural Information

Molecular Formula
C9H12FN3O4S
SMILES
C1=C(C(=NC(=S)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)N)F
InChI
InChI=1S/C9H12FN3O4S/c10-3-1-13(9(18)12-7(3)11)8-6(16)5(15)4(2-14)17-8/h1,4-6,8,14-16H,2H2,(H2,11,12,18)/t4-,5-,6+,8-/m1/s1
InChIKey
IVAIQEQBLOYRHJ-MNCSTQPFSA-N
Compound name
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoropyrimidine-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

277.05325 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.06053 157.8
[M+Na]+ 300.04247 167.7
[M-H]- 276.04597 158.2
[M+NH4]+ 295.08707 170.4
[M+K]+ 316.01641 163.2
[M+H-H2O]+ 260.05051 150.8
[M+HCOO]- 322.05145 168.8
[M+CH3COO]- 336.06710 192.2
[M+Na-2H]- 298.02792 155.3
[M]+ 277.05270 156.1
[M]- 277.05380 156.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe